1.0 2010-04-08 22:09:50 UTC 2019-11-26 03:05:28 UTC FDB011810 3-O-Caffeoyl-muco-quinic acid Constituent of Asimina triloba (pawpaw). 3-O-Caffeoyl-muco-quinic acid is found in fruits. 3-O-Caffeoyl-muco-quinic acid C16H18O9 354.3087 354.095082174 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2- CWVRJTMFETXNAD-RQOWECAXSA-N belongs to the class of organic compounds known as quinic acids and derivatives. Quinic acids and derivatives are compounds containing a quinic acid moiety (or a derivative thereof), which is a cyclitol made up of a cyclohexane ring that bears four hydroxyl groups at positions 1,3.4, and 5, as well as a carboxylic acid at position 1. Quinic acids and derivatives Organic compounds Organic oxygen compounds Organooxygen compounds Alcohols and polyols Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alpha hydroxy acids and derivatives Carbonyl compounds Carboxylic acids Catechols Cinnamic acid esters Coumaric acids and derivatives Cyclohexanols Dicarboxylic acids and derivatives Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Polyols Styrenes Tertiary alcohols 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alpha,beta-unsaturated carboxylic ester Alpha-hydroxy acid Aromatic homomonocyclic compound Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Carboxylic acid ester Catechol Cinnamic acid ester Cinnamic acid or derivatives Coumaric acid or derivatives Cyclohexanol Dicarboxylic acid or derivatives Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Hydroxy acid Hydroxycinnamic acid or derivatives Monocyclic benzene moiety Organic oxide Phenol Polyol Quinic acid Secondary alcohol Styrene Tertiary alcohol logp 0.17 ALOGPS logs -2.01 ALOGPS solubility 3.44e+00 g/l ALOGPS logp -0.27 ChemAxon pka_strongest_acidic 3.33 ChemAxon pka_strongest_basic -3.2 ChemAxon iupac 3-{[(2Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,4,5-trihydroxycyclohexane-1-carboxylic acid ChemAxon average_mass 354.3087 ChemAxon mono_mass 354.095082174 ChemAxon smiles OC1CC(O)(CC(OC(=O)\C=C/C2=CC(O)=C(O)C=C2)C1O)C(O)=O ChemAxon formula C16H18O9 ChemAxon inchi InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2- ChemAxon inchikey CWVRJTMFETXNAD-RQOWECAXSA-N ChemAxon polar_surface_area 164.75 ChemAxon refractivity 83.23 ChemAxon polarizability 33.32 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 6 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20238 Specdb::CMs 42993 Specdb::CMs 167921 Specdb::MsMs 76740 Specdb::MsMs 76741 Specdb::MsMs 76742 Specdb::MsMs 136656 Specdb::MsMs 136657 Specdb::MsMs 136658 Specdb::MsMs 2833056 Specdb::MsMs 2833057 Specdb::MsMs 2833058 Specdb::MsMs 2849090 Specdb::MsMs 2849091 Specdb::MsMs 2849092 Specdb::NmrOneD 116238 Specdb::NmrOneD 116239 Specdb::NmrOneD 116240 Specdb::NmrOneD 116241 Specdb::NmrOneD 116242 Specdb::NmrOneD 116243 Specdb::NmrOneD 116244 Specdb::NmrOneD 116245 Specdb::NmrOneD 116246 Specdb::NmrOneD 116247 Specdb::NmrOneD 116248 Specdb::NmrOneD 116249 Specdb::NmrOneD 116250 Specdb::NmrOneD 116251 Specdb::NmrOneD 116252 Specdb::NmrOneD 116253 Specdb::NmrOneD 116254 Specdb::NmrOneD 116255 Specdb::NmrOneD 116256 Specdb::NmrOneD 116257 HMDB32849 #<Reference:0x000055ce31ff1130> Fruits Unknown generic